#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:16:46 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/05/2210503.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2210503_Fobs loop_ _publ_author_name 'Liu, Ying' 'Dou, Jian-Min' 'Wang, Da-Qi' 'Zhang, Xian-Xi' 'Zhou, Lei' _publ_section_title ; Pentaaqua-1\k^5^O-(\m-pyridine-2,6-dicarboxylato-1\kO^2^:2\k^3^O^2'^,N,O^6^)(pyridine-2,6-dicarboxylato-2\k^3^O^2^,N,O^6^)dimanganese(II) dihydrate ; _journal_coeditor_code BI2058 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2526 _journal_page_last m2527 _journal_volume 62 _journal_year 2006 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 98.240 _cell_angle_gamma 90.000 _cell_length_a 8.4001 _cell_length_b 27.4340 _cell_length_c 9.6260 _exptl_crystal_F_000 1152.00 _reflns_d_resolution_high 0.8396 _cod_data_source_file bi2058Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' bi2058 in space group P 21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 376.78 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 1 0 0 1143.82 1015.73 28.81 o 2 0 0 12868.30 13953.19 356.72 o 3 0 0 2.02 24.29 9.40 o 4 0 0 21434.24 21382.77 549.28 o 5 0 0 737.32 726.34 35.36 o 6 0 0 12896.48 12388.22 331.87 o 7 0 0 233.49 203.81 26.65 o 8 0 0 2039.82 2089.37 81.10 o 9 0 0 11.04 -21.15 24.29 o 1 1 0 6661.81 5761.37 172.34 o 2 1 0 1486.40 1393.29 42.50 o 3 1 0 85.51 90.29 10.77 o 4 1 0 164.22 145.99 23.52 o 5 1 0 8.77 0.26 15.47 o 6 1 0 17.13 45.92 12.71 o 7 1 0 262.83 254.15 20.98 o 8 1 0 19.30 59.38 34.47 o 9 1 0 162.90 118.94 24.10 o 0 2 0 10256.93 1022.43 3675.19 o 1 2 0 125.58 102.30 3.46 o 2 2 0 436.22 528.40 14.17 o 3 2 0 443.81 418.35 14.48 o 4 2 0 3251.39 3050.01 63.70 o 5 2 0 2249.13 2310.61 53.16 o 6 2 0 966.27 861.93 29.86 o 7 2 0 44.82 43.61 14.20 o 8 2 0 35.98 35.24 34.86 o 9 2 0 0.88 8.37 17.29 o 1 3 0 3787.08 3279.52 73.99 o 2 3 0 472.87 396.37 16.31 o 3 3 0 153.14 144.13 9.41 o 4 3 0 1415.67 1392.28 34.12 o 5 3 0 824.54 806.90 28.69 o 6 3 0 1376.46 1304.69 52.32 o 7 3 0 43.32 34.11 13.97 o 8 3 0 184.34 211.90 23.25 o 9 3 0 9.26 -9.72 16.75 o 0 4 0 17191.68 21293.07 386.62 o 1 4 0 2525.85 2273.02 46.54 o 2 4 0 1508.43 2164.73 45.92 o 3 4 0 23.02 22.59 6.23 o 4 4 0 14317.57 13706.07 252.46 o 5 4 0 308.01 299.22 16.49 o 6 4 0 11987.40 12484.22 236.21 o 7 4 0 192.88 188.59 19.20 o 8 4 0 1379.63 1282.04 42.79 o 9 4 0 84.03 88.27 21.30 o 1 5 0 1.40 27.37 2.63 o 2 5 0 604.58 575.77 23.61 o 3 5 0 27.26 42.24 8.42 o 4 5 0 2486.38 2374.90 51.58 o 5 5 0 301.43 340.04 22.35 o 6 5 0 1837.17 1799.82 62.64 o 7 5 0 24.49 27.34 13.03 o 8 5 0 10.57 49.00 32.32 o 9 5 0 26.70 15.58 57.38 o 0 6 0 6560.12 7505.58 136.16 o 1 6 0 165.36 158.21 8.63 o 2 6 0 8265.25 8855.69 199.63 o 3 6 0 65.26 65.36 5.37 o 4 6 0 2045.58 2183.28 72.55 o 5 6 0 87.78 95.34 12.54 o 6 6 0 1330.83 1348.05 70.03 o 7 6 0 209.41 199.18 20.18 o 8 6 0 1569.13 1587.97 48.93 o 9 6 0 120.18 107.16 23.52 o 1 7 0 2755.56 2518.63 39.30 o 2 7 0 477.16 458.08 10.43 o 3 7 0 0.00 0.04 10.81 o 4 7 0 215.70 176.59 16.46 o 5 7 0 674.12 623.08 23.36 o 6 7 0 478.18 459.82 22.43 o 7 7 0 99.01 88.32 26.45 o 8 7 0 42.44 39.06 32.32 o 9 7 0 8.08 -3.99 19.12 o 0 8 0 1416.99 1874.22 37.60 o 1 8 0 201.19 167.58 12.55 o 2 8 0 571.07 648.07 13.69 o 3 8 0 4.45 14.35 5.57 o 4 8 0 547.54 590.33 24.15 o 5 8 0 1266.35 1306.93 40.53 o 6 8 0 1943.17 2013.15 93.38 o 7 8 0 1.59 -16.28 37.99 o 8 8 0 386.79 365.95 27.22 o 9 8 0 208.69 241.03 67.20 o 1 9 0 770.33 897.25 16.60 o 2 9 0 142.64 139.17 6.84 o 3 9 0 239.22 222.08 8.66 o 4 9 0 175.13 157.91 8.99 o 5 9 0 192.46 195.19 15.49 o 6 9 0 278.18 291.94 19.87 o 7 9 0 130.21 168.86 29.78 o 8 9 0 36.58 38.71 27.03 o 9 9 0 220.13 228.74 26.66 o 0 10 0 26786.00 28878.50 517.11 o 1 10 0 2580.33 2481.74 39.84 o 2 10 0 1795.31 1972.02 33.27 o 3 10 0 1174.49 1136.70 22.31 o 4 10 0 14849.85 15213.38 227.20 o 5 10 0 1567.19 1640.13 61.83 o 6 10 0 1697.12 1685.77 45.72 o 7 10 0 71.59 71.12 16.51 o 8 10 0 1725.94 1792.55 53.03 o 9 10 0 515.95 477.17 32.47 o 1 11 0 1068.56 1003.79 16.99 o 2 11 0 4583.03 4556.65 71.00 o 3 11 0 1689.55 1672.47 73.20 o 4 11 0 452.22 489.36 20.23 o 5 11 0 11.51 16.19 10.00 o 6 11 0 108.49 124.07 18.61 o 7 11 0 276.38 284.73 22.20 o 8 11 0 103.98 128.25 74.83 o 9 11 0 97.35 32.30 22.07 o 0 12 0 9854.08 10550.14 225.41 o 1 12 0 458.23 482.83 10.74 o 2 12 0 1900.42 1997.09 34.27 o 3 12 0 628.49 623.19 15.47 o 4 12 0 374.81 369.00 14.83 o 5 12 0 96.94 78.02 13.76 o 6 12 0 918.83 927.31 31.99 o 7 12 0 33.92 39.27 15.33 o 8 12 0 0.98 15.53 20.37 o 9 12 0 37.20 2.35 38.39 o 1 13 0 2458.14 2606.70 55.10 o 2 13 0 31.95 23.09 15.23 o 3 13 0 5499.99 5629.36 88.01 o 4 13 0 11.87 1.17 13.48 o 5 13 0 1491.41 1433.63 38.36 o 6 13 0 24.32 50.92 32.51 o 7 13 0 389.32 362.52 56.65 o 8 13 0 37.37 -12.16 31.14 o 9 13 0 348.05 355.51 51.74 o 0 14 0 7524.99 7751.88 290.88 o 1 14 0 4126.78 4239.29 58.73 o 2 14 0 10786.04 11075.86 166.14 o 3 14 0 746.53 682.27 31.36 o 4 14 0 7336.70 7596.79 118.12 o 5 14 0 663.41 664.42 52.20 o 6 14 0 4044.99 4088.62 111.69 o 7 14 0 52.06 47.22 21.55 o 1 15 0 1752.90 1841.96 53.60 o 2 15 0 161.03 185.16 28.62 o 3 15 0 2314.89 2422.26 42.38 o 4 15 0 2.26 -0.40 7.25 o 5 15 0 1881.80 1923.37 47.74 o 6 15 0 0.88 7.82 14.23 o 7 15 0 464.42 433.29 43.13 o 8 15 0 201.74 198.67 37.62 o 0 16 0 411.33 330.83 14.71 o 1 16 0 792.35 732.90 53.49 o 2 16 0 3945.13 3930.32 55.97 o 3 16 0 270.15 257.84 26.83 o 4 16 0 20.51 24.05 8.41 o 5 16 0 91.64 126.91 15.79 o 6 16 0 15.16 -1.18 25.46 o 7 16 0 3.16 -12.54 27.80 o 8 16 0 0.39 -17.63 30.16 o 1 17 0 4066.54 4252.65 60.20 o 2 17 0 174.90 190.65 30.88 o 3 17 0 1871.31 1967.09 32.50 o 4 17 0 3.32 43.33 12.10 o 5 17 0 486.01 448.28 39.22 o 6 17 0 967.28 1078.16 62.82 o 7 17 0 186.06 178.29 36.83 o 8 17 0 185.75 199.44 41.54 o 0 18 0 2062.43 2092.48 47.64 o 1 18 0 1938.19 2036.22 57.93 o 2 18 0 6006.49 6310.01 101.56 o 3 18 0 3.49 22.08 11.76 o 4 18 0 3445.65 3692.88 79.21 o 5 18 0 120.74 91.68 27.04 o 6 18 0 461.06 407.02 45.88 o 7 18 0 512.20 559.20 49.02 o 8 18 0 511.74 465.82 49.80 o 1 19 0 5542.96 6048.38 98.02 o 2 19 0 963.82 1024.12 43.61 o 3 19 0 3176.88 3273.90 75.28 o 4 19 0 338.70 404.22 20.24 o 5 19 0 2534.25 2586.33 92.67 o 6 19 0 262.79 306.09 45.85 o 7 19 0 282.90 225.06 26.57 o 8 19 0 69.23 100.11 29.38 o 0 20 0 30.31 2.35 13.31 o 1 20 0 415.12 514.81 23.62 o 2 20 0 1960.10 2113.24 41.91 o 3 20 0 48.72 60.74 30.29 o 4 20 0 1293.44 1360.52 62.15 o 5 20 0 211.76 196.31 23.41 o 6 20 0 55.99 55.60 22.70 o 7 20 0 51.42 38.03 23.51 o 1 21 0 434.46 462.37 23.16 o 2 21 0 90.90 102.98 15.10 o 3 21 0 751.58 693.10 23.31 o 4 21 0 149.46 163.22 21.99 o 5 21 0 38.83 79.13 74.03 o 6 21 0 14.60 24.97 47.00 o 7 21 0 163.84 142.88 28.07 o 0 22 0 1619.42 1552.70 63.76 o 1 22 0 1380.87 1300.55 39.87 o 2 22 0 1220.54 1271.99 53.07 o 3 22 0 179.69 182.84 19.35 o 4 22 0 63.65 44.52 17.87 o 5 22 0 78.86 76.44 27.03 o 6 22 0 528.28 499.17 54.90 o 7 22 0 36.18 20.24 52.88 o 1 23 0 3076.34 3450.19 91.88 o 2 23 0 605.21 576.17 28.21 o 3 23 0 966.13 1050.31 36.40 o 4 23 0 12.70 9.80 24.67 o 5 23 0 1196.31 988.36 58.53 o 6 23 0 0.26 -20.76 27.03 o 7 23 0 1376.86 1272.05 59.31 o 0 24 0 3.72 46.22 20.37 o 1 24 0 464.47 562.53 27.59 o 2 24 0 447.26 467.82 60.19 o 3 24 0 270.78 226.96 20.52 o 4 24 0 596.88 531.10 43.15 o 5 24 0 77.76 94.80 34.08 o 6 24 0 598.33 625.15 50.59 o 1 25 0 669.81 846.03 84.36 o 2 25 0 108.28 100.12 18.97 o 3 25 0 190.30 230.00 22.77 o 4 25 0 249.46 182.24 33.31 o 5 25 0 749.31 658.38 52.58 o 6 25 0 31.46 47.40 32.91 o 0 26 0 80.29 97.54 27.81 o 1 26 0 0.35 42.43 24.48 o 2 26 0 85.12 83.14 18.63 o 3 26 0 54.24 130.05 21.92 o 5 26 0 95.69 94.80 32.91 o 1 27 0 1373.86 1404.11 46.95 o 2 27 0 40.07 69.69 20.76 o 3 27 0 2019.62 2084.52 58.56 o 4 27 0 231.43 320.95 48.59 o 5 27 0 402.62 228.94 45.47 o 0 28 0 1312.62 1345.85 65.62 o 1 28 0 70.99 127.67 23.66 o 2 28 0 512.50 441.42 52.15 o 3 28 0 195.56 260.58 39.18 o 4 28 0 751.96 745.83 55.71 o 5 28 0 5.56 83.03 37.21 o 1 29 0 3171.22 3532.26 93.73 o 2 29 0 67.12 91.65 22.30 o 3 29 0 1168.70 1092.52 65.58 o 4 29 0 46.21 10.97 33.29 o 0 30 0 71.18 119.48 30.55 o 1 30 0 166.79 357.33 29.79 o 2 30 0 7.57 3.83 18.26 o 3 30 0 12.20 -27.81 27.81 o 1 31 0 239.87 279.37 42.91 o 2 31 0 56.99 87.63 26.84 o 3 31 0 581.51 581.99 53.34 o 0 32 0 48.92 68.15 31.33 o 1 32 0 0.03 45.39 23.23 o 2 32 0 51.43 5.48 27.81 o -9 1 1 355.71 312.93 45.47 o -8 1 1 58.27 58.40 24.09 o -7 1 1 654.11 677.68 46.30 o -6 1 1 610.77 620.10 24.28 o -5 1 1 1470.78 1486.51 38.03 o -4 1 1 1845.11 1858.61 83.22 o -3 1 1 2392.57 2292.31 55.86 o -2 1 1 388.12 345.08 10.69 o -1 1 1 4033.27 4001.29 97.91 o 0 1 1 3647.90 3123.62 88.73 o 1 1 1 1513.80 1429.13 28.25 o 2 1 1 198.36 196.60 12.56 o 3 1 1 22.24 27.07 7.24 o 4 1 1 39.54 31.75 9.65 o 5 1 1 28.11 29.11 9.96 o 6 1 1 544.14 508.87 32.96 o 7 1 1 380.27 382.06 23.70 o 8 1 1 67.33 74.42 20.32 o 9 1 1 73.32 22.28 18.00 o -9 2 1 1505.80 1432.61 58.17 o -8 2 1 369.23 304.34 26.86 o -7 2 1 3328.32 3433.66 87.59 o -6 2 1 293.67 250.92 18.12 o -5 2 1 13929.74 14092.70 262.17 o -4 2 1 4865.61 4859.47 95.80 o -3 2 1 5518.17 6181.81 116.84 o -2 2 1 44.13 87.56 9.80 o -1 2 1 45859.67 48291.18 700.24 o 0 2 1 304.73 327.80 8.14 o 1 2 1 67394.07 71421.73 1035.18 o 2 2 1 362.46 312.68 11.23 o 3 2 1 453.21 671.01 19.41 o 4 2 1 2058.23 1930.70 44.49 o 5 2 1 19533.57 19700.35 491.20 o 6 2 1 340.00 355.65 19.98 o 7 2 1 3399.01 3466.43 141.17 o 8 2 1 27.25 25.46 17.45 o 9 2 1 1007.57 878.84 39.68 o -9 3 1 2.61 1.34 17.70 o -8 3 1 2.73 -8.19 15.05 o -7 3 1 162.50 154.84 17.91 o -6 3 1 280.93 264.43 19.10 o -5 3 1 22.97 39.58 11.36 o -4 3 1 166.49 130.25 11.07 o -3 3 1 2152.41 2071.13 43.93 o -2 3 1 8914.54 7979.63 136.25 o -1 3 1 11.41 14.19 6.91 o 1 3 1 4395.15 4053.83 70.91 o 2 3 1 8750.98 8002.24 147.01 o 3 3 1 977.30 975.37 24.79 o 4 3 1 203.03 213.11 13.45 o 5 3 1 54.62 42.08 11.32 o 6 3 1 0.67 12.90 12.38 o 7 3 1 189.46 173.99 19.67 o 8 3 1 673.49 637.40 51.20 o 9 3 1 18.30 8.06 18.54 o -9 4 1 54.72 32.83 23.31 o -8 4 1 663.03 641.34 44.34 o -7 4 1 815.03 829.92 31.33 o -6 4 1 4.79 -15.89 18.02 o -5 4 1 125.64 130.78 20.38 o -4 4 1 392.34 381.23 31.19 o -3 4 1 1167.06 1017.12 25.25 o -2 4 1 286.36 210.83 5.49 o -1 4 1 22535.05 22931.19 334.40 o 0 4 1 1880.84 1739.28 44.61 o 1 4 1 4734.30 3571.91 105.49 o 2 4 1 2763.08 2467.86 93.35 o 3 4 1 5040.10 4915.49 101.46 o 4 4 1 130.95 123.86 11.20 o 5 4 1 4887.32 5103.66 232.00 o 6 4 1 855.11 777.74 35.74 o 7 4 1 537.68 551.43 38.64 o 8 4 1 214.11 208.95 22.55 o 9 4 1 122.29 150.54 23.13 o -9 5 1 875.30 816.57 48.07 o -8 5 1 32.64 7.33 15.33 o -7 5 1 1076.46 1027.63 35.24 o -6 5 1 30.66 50.38 30.94 o -5 5 1 1444.35 1511.08 39.08 o -4 5 1 384.71 414.22 16.34 o -3 5 1 469.70 501.80 16.24 o -2 5 1 64.24 53.14 4.52 o -1 5 1 7930.64 7577.31 112.50 o 0 5 1 10498.85 9676.76 197.31 o 1 5 1 940.53 943.79 43.29 o 2 5 1 11.11 16.17 3.76 o 3 5 1 272.08 259.32 15.30 o 4 5 1 766.37 794.43 24.05 o 5 5 1 926.22 848.54 49.13 o 6 5 1 566.58 549.43 24.91 o 7 5 1 126.37 125.62 18.64 o 8 5 1 135.17 139.00 22.57 o 9 5 1 1.16 22.71 21.16 o -9 6 1 145.79 171.90 37.81 o -8 6 1 60.32 79.79 18.11 o -7 6 1 2062.95 2137.20 56.27 o -6 6 1 40.54 9.44 11.99 o -5 6 1 15298.04 15515.68 287.37 o -4 6 1 1098.82 1211.03 42.91 o -3 6 1 93.90 119.87 5.43 o -2 6 1 333.94 361.76 8.89 o -1 6 1 15097.19 15746.44 231.09 o 0 6 1 1562.33 1454.36 28.58 o 1 6 1 19651.55 19966.51 329.82 o 2 6 1 323.46 303.91 8.71 o 3 6 1 9359.30 9299.32 140.11 o 4 6 1 467.90 478.83 18.39 o 5 6 1 5869.68 6156.27 121.96 o 6 6 1 185.16 158.28 29.98 o 7 6 1 1720.95 1607.51 61.39 o 8 6 1 403.41 327.82 23.99 o 9 6 1 1439.66 1541.46 87.43 o -9 7 1 31.24 35.12 18.76 o -8 7 1 213.36 236.91 36.06 o -7 7 1 107.60 142.99 18.67 o -6 7 1 80.04 81.00 37.81 o -5 7 1 4877.65 4879.13 98.93 o -4 7 1 7156.42 7273.14 139.00 o -3 7 1 3829.30 3580.80 61.29 o -2 7 1 505.28 567.32 10.80 o -1 7 1 0.20 24.58 16.78 o 0 7 1 2783.70 2876.51 60.12 o 1 7 1 234.19 275.75 23.56 o 2 7 1 5358.90 5267.36 80.51 o 3 7 1 2836.22 2758.28 45.70 o 4 7 1 242.53 283.57 32.55 o 5 7 1 4.06 -11.18 12.73 o 6 7 1 2693.45 2606.56 112.39 o 7 7 1 40.50 36.10 38.00 o 8 7 1 430.15 429.62 28.89 o 9 7 1 0.09 38.46 20.89 o -9 8 1 408.70 400.07 30.15 o -8 8 1 490.49 482.70 27.33 o -7 8 1 575.65 523.49 26.81 o -6 8 1 647.33 683.58 51.01 o -5 8 1 870.80 933.68 29.10 o -4 8 1 3856.92 3989.62 81.13 o -3 8 1 3487.81 3844.26 60.69 o -2 8 1 3116.22 2710.03 37.96 o -1 8 1 1609.42 2122.61 34.13 o 0 8 1 1338.13 1339.32 32.95 o 1 8 1 1941.02 2375.94 54.33 o 2 8 1 1403.46 1258.54 29.51 o 3 8 1 5618.58 5362.73 128.00 o 4 8 1 19.24 5.67 15.08 o 5 8 1 4685.31 4866.35 141.38 o 6 8 1 2.36 15.04 10.85 o 7 8 1 1520.70 1492.18 86.32 o 8 8 1 242.68 233.71 23.63 o 9 8 1 1658.24 1716.86 117.53 o -9 9 1 672.22 667.86 36.54 o -8 9 1 433.40 458.27 47.25 o -7 9 1 109.54 119.25 18.17 o -6 9 1 379.96 379.35 21.75 o -5 9 1 98.73 101.85 34.08 o -4 9 1 307.36 342.01 16.18 o -3 9 1 2379.45 2356.34 34.65 o -2 9 1 1493.17 1399.98 27.66 o -1 9 1 184.05 130.23 25.30 o 0 9 1 195.82 123.37 5.33 o 1 9 1 1113.59 974.71 42.86 o 2 9 1 4.91 8.87 7.81 o 3 9 1 1907.25 1816.65 35.00 o 4 9 1 343.72 349.18 14.92 o 5 9 1 7.88 14.95 19.19 o 6 9 1 290.23 304.87 44.88 o 7 9 1 150.26 152.09 19.57 o 8 9 1 0.53 24.35 26.83 o 9 9 1 8.96 27.69 18.80 o -9 10 1 9.88 -18.97 22.91 o -8 10 1 14.87 28.26 17.03 o -7 10 1 545.23 561.49 30.39 o -6 10 1 7.35 -5.81 14.49 o -5 10 1 2477.66 2619.41 59.62 o -4 10 1 212.75 181.84 8.74 o -3 10 1 215.80 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